CID 101621

136-68-5

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CN1C2CCC1CC(C2)OC(=O)CC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H20N2O4/c1-17-13-6-7-14(17)10-15(9-13)22-16(19)8-11-2-4-12(5-3-11)18(20)21/h2-5,13-15H,6-10H2,1H3
InChIKey
RVQMAAMWGXWPPL-UHFFFAOYSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-nitrophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1423 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.149576 170.4
[M+Na]+ 327.131518 174.2
[M-H]- 303.135024 174.3
[M+NH4]+ 322.176123 186.1
[M+K]+ 343.105458 167.4
[M+H-H2O]+ 287.139560 167.4
[M+HCOO]- 349.140501 187.8
[M+CH3COO]- 363.156151 199.0
[M+Na-2H]- 325.116966 173.5
[M]+ 304.14175142 167.6
[M]- 304.14284858 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.